3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one

C17H21F3N4OP2 — CID 144864307

IUPAC3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one
SMILESCC1CN(C(=O)CC(F)(F)P)CCC1c1ccnn1-c1ncc(P)cc1F
InChIInChI=1S/C17H21F3N4OP2/c1-10-9-23(15(25)7-17(19,20)27)5-3-12(10)14-2-4-22-24(14)16-13(18)6-11(26)8-21-16/h2,4,6,8,10,12H,3,5,7,9,26-27H2,1H3
InChIKeyWAFUJUIHEOCOGG-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.72
Rot. Bonds4

About 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one

3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one (PubChem CID 144864307) has the molecular formula C17H21F3N4OP2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one
PubChem CID144864307
Molecular FormulaC17H21F3N4OP2
Molecular Weight416.32 g/mol
Exact Mass416.11
IUPAC Name3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one
SMILESCC1CN(C(=O)CC(F)(F)P)CCC1c1ccnn1-c1ncc(P)cc1F
InChIInChI=1S/C17H21F3N4OP2/c1-10-9-23(15(25)7-17(19,20)27)5-3-12(10)14-2-4-22-24(14)16-13(18)6-11(26)8-21-16/h2,4,6,8,10,12H,3,5,7,9,26-27H2,1H3
InChIKeyWAFUJUIHEOCOGG-UHFFFAOYSA-N
XLogP2.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one?
The IUPAC name of 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one (CID 144864307) is 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one?
The canonical SMILES for 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one is CC1CN(C(=O)CC(F)(F)P)CCC1c1ccnn1-c1ncc(P)cc1F.
What is the InChIKey of 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one?
The InChIKey is WAFUJUIHEOCOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OP2/c1-10-9-23(15(25)7-17(19,20)27)5-3-12(10)14-2-4-22-24(14)16-13(18)6-11(26)8-21-16/h2,4,6,8,10,12H,3,5,7,9,26-27H2,1H3.
What are the key properties of 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one?
3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one has a molecular weight of 416.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[4-[2-(3-fluoro-5-phosphanyl-2-pyridinyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3-phosphanylpropan-1-one is sourced from PubChem (CID 144864307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).